Information card for entry 2018839

Structure parameters

• Chemical name: <i>N</i>-(2-Hydroxyethyl)-2-(methylsulfanyl)nicotinamide dihydrate
• Formula: C9 H16 N2 O4 S
• Calculated formula: C9 H16 N2 O4 S
• SMILES: S(c1ncccc1C(=O)NCCO)C.O.O
• Title of publication: Three 2-(methysulfanyl)nicotinamides
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Wardell, James L.; Pinheiro, Alessandra C.; Mendonça, Thais C. N. de; de Souza, Marcus V. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 293 - 298
• a: 7.194 ± 0.002 Å
• b: 7.285 ± 0.003 Å
• c: 22.388 ± 0.008 Å
• α: 90°
• β: 90.341 ± 0.005°
• γ: 90°
• Cell volume: 1173.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes